Information card for entry 4079681

Structure parameters

• Formula: C24 H18 N4 O8 Ru3
• Calculated formula: C24 H18 N4 O8 Ru3
• SMILES: C12N(C)C=CN1Cc1ccccc1C13N4C=CN(C4=[Ru]45(C#[O])(C#[O])(C#[O])[Ru]16(C#[O])(C#[O])(C#[O])[Ru]=234([H]5)([H]6)(C#[O])C#[O])C
• Title of publication: Reactivity of a Bis(N-heterocyclic carbene) with Ruthenium Carbonyl. Synthesis of Mono- and Trinuclear Derivatives and Ligand Modification via C‒H Bond Activation
• Authors of publication: Cabeza, Javier A.; Damonte, Marina; Pérez-Carreño, Enrique
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8355
• a: 13.7947 ± 0.0003 Å
• b: 8.3567 ± 0.0002 Å
• c: 22.6665 ± 0.0005 Å
• α: 90°
• β: 97.733 ± 0.002°
• γ: 90°
• Cell volume: 2589.19 ± 0.1 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No